Consensus flow list

Methotrexate

fo-0e3b25bb59eefc9f

Identity

Type
Neutral molecule
CAS
59-05-2
EC
200-413-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Methotrexate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

54

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FBOZXECLQNJBKD-ZDUSSCGKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
IUPAC name chemrof:IUPAC_name N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid
Molecular formula chemrof:molecular_formula C20H22N8O5
Molecular mass chemrof:molecular_mass 454.447
Monoisotopic mass chemrof:monoisotopic_mass 454.171316, 454.17132
SMILES string chemrof:smiles_string CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1

Known URLs

34

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:70669 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=59-05-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44185 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.376 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.153.898 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4020822 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00563 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00563 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1751 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1751 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=740 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL34259 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YL5FZ2Y5U1 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014703 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.334E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01937 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00142 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01937 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00142 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5690 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42898 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C642 enrich_references.pubchem_identifier_url
patent patent:US2512572 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:MTX enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA450428 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/QBHCSP2DG8TT enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL34259 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/126941 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3249 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=006948 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=586141 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/6851 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q422232 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methotrexate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
22202ba4-3027-4cae-acab-646c714bba27 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
261e1b24-e3a5-4044-abc4-3f3589ca970d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
a8b65a88-d4d6-4aee-8fbe-1b15e1c5130b Environmental → Air → Indoor EF 3.1 kg 0
1b527869-e5a6-4395-98f8-6b9b783d31a4 Environmental → Air → Long-term EF 3.1 kg 0
f82e7baa-0d29-4ed1-888b-9b455ea4d28d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
92b49014-9827-4e90-9b87-b837189dabf6 Environmental → Air → Unknown EF 3.1 kg 0
79e579ef-0e27-448a-a31d-8c9a5be023fd Environmental → Ground → Agricultural EF 3.1 kg 0
93437664-36fd-4741-bde7-f7a60e0fb2c1 Environmental → Ground → Non-agricultural EF 3.1 kg 0
3b01628a-6bc6-4cea-b5af-de1a2588bb11 Environmental → Ground → Unknown EF 3.1 kg 0
9806e6c3-8e54-4475-b6fe-00c0779559fb Environmental → Water → Long-term EF 3.1 kg 0
78670dcc-284a-49e3-90d3-e8402069784d Environmental → Water → Ocean EF 3.1 kg 0
86e2ebfb-eb6f-4a4a-b611-69ad0bb83a47 Environmental → Water → Surface water EF 3.1 kg 0
70bde6ac-4ce2-431e-917f-26714b901bc6 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-0e3b25bb59eefc9f",
  "prefLabel": [
    {
      "@value": "Methotrexate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+)-Amethopterin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2S)-2-[[4-[[(2,4-Diaminopteridin-6-yl)methyl]methylamino]benzoyl]amino]pentanedioic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-amino-10-methylfolic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_44185"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-amino-N(10)-methylpteroylglutamic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Amino-N10-methylfolic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Amino-N10-methylpteroylglutamic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Amethopterin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Amethopterine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Antifolan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Beltrax",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Caditrex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cytotrex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dermotrex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Emtexate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_44185"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Emthexate PF",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Emtrexate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Folex PFS",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Folitrax",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-(+)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Imutrex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Jylamvo",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Amethopterin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "L-Methotrexate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ledertrexate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_44185"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "LMTX",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Merex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D008727",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Metatrexan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methocel",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methocip",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methotrexat-Ebewe",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59-05-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methotrexate LPF",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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